2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one

C8H12F2N4O — CID 154597433

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C8H12F2N4O/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10/h5H,2-4,11H2,1H3
InChIKeyRTZQOWLHABDGPP-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.17
Rot. Bonds4

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one (PubChem CID 154597433) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
PubChem CID154597433
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one
SMILESCCn1cnn(CC(CN)=C(F)F)c1=O
InChIInChI=1S/C8H12F2N4O/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10/h5H,2-4,11H2,1H3
InChIKeyRTZQOWLHABDGPP-UHFFFAOYSA-N
XLogP0.17
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one (CID 154597433) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one is CCn1cnn(CC(CN)=C(F)F)c1=O.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
The InChIKey is RTZQOWLHABDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O/c1-2-13-5-12-14(8(13)15)4-6(3-11)7(9)10/h5H,2-4,11H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one has a molecular weight of 218.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-ethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).